CID 19085

4-(1-methylpropyl)-2-nitrophenol

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CCC(C)C1=CC(=C(C=C1)O)[N+](=O)[O-]

InChI

InChI=1S/C10H13NO3/c1-3-7(2)8-4-5-10(12)9(6-8)11(13)14/h4-7,12H,3H2,1-2H3

InChIKey

GCDCKEORRIGZKI-UHFFFAOYSA-N

Compound name

4-butan-2-yl-2-nitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 195.08954 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	196.09682	140.5
[M+Na]+	218.07876	153.2
[M+NH4]+	213.12336	148.3
[M+K]+	234.05270	150.4
[M-H]-	194.08226	143.2
[M+Na-2H]-	216.06421	145.9
[M]+	195.08899	142.9
[M]-	195.09009	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe